5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole

C6H6F3N3 — CID 61337129

IUPAC5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C6H6F3N3/c7-6(8,9)5-10-4(11-12-5)3-1-2-3/h3H,1-2H2,(H,10,11,12)
InChIKeyHNIJMNPLGGFGPH-UHFFFAOYSA-N
MW177.13 g/mol
LogP1.70
Rot. Bonds1

About 5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole

5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 61337129) has the molecular formula C6H6F3N3 and a molecular weight of 177.13 g/mol. Its IUPAC name is 5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID61337129
Molecular FormulaC6H6F3N3
Molecular Weight177.13 g/mol
Exact Mass177.05
IUPAC Name5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C6H6F3N3/c7-6(8,9)5-10-4(11-12-5)3-1-2-3/h3H,1-2H2,(H,10,11,12)
InChIKeyHNIJMNPLGGFGPH-UHFFFAOYSA-N
XLogP1.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 61337129) is 5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole is FC(F)(F)c1n[nH]c(C2CC2)n1.
What is the InChIKey of 5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is HNIJMNPLGGFGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3/c7-6(8,9)5-10-4(11-12-5)3-1-2-3/h3H,1-2H2,(H,10,11,12).
What are the key properties of 5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 177.13 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 61337129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).